4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 197881
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO7/c1-25(2,3)33-24(29)26-13-5-6-22(27)31-18-11-12-19-20(15-23(28)32-21(19)14-18)16-7-9-17(30-4)10-8-16/h7-12,14-15H,5-6,13H2,1-4H3,(H,26,29)
• InChIKey: ZSUQNULZJGAGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164253791
• PubChem CID: 1801834

CALCULATED PROPERTIES

• Acid pKa: 14.988281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7597895
• LogD (pH = 7.4): 3.7597895
• Log P: 3.7597895
• Molar Refractivity: 130.384 cm^3
• Polarizability: 47.049408 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds